Back to Search
Start Over
2D Metal-Free BSi 5 with an Intrinsic Metallicity and Remarkable HER Activity.
- Source :
-
The journal of physical chemistry letters [J Phys Chem Lett] 2023 Dec 14; Vol. 14 (49), pp. 11036-11042. Date of Electronic Publication: 2023 Dec 04. - Publication Year :
- 2023
-
Abstract
- One of the most urgent and attractive topics in electrocatalytic water splitting is the exploration of high-performance and low-cost catalysts. Herein, we have proposed three fresh two-dimensional nanostructures (BSi <subscript>5</subscript> , BSi <subscript>4</subscript> , and BSi <subscript>3</subscript> ) with inherent metallicity contributed by delocalized π electrons based on first-principles calculations. Their planar atoms arrangement, akin to graphene, is in favor of the availability of active atoms and H adsorption/deadsorption. Among them, the BSi <subscript>5</subscript> monolayer shows the best HER activity, even superior to a commercial Pt catalyst. Moreover, its extraordinary HER activity can be maintained under high H coverage and large biaxial strain, mainly originating from the fact that B 2p <subscript> z </subscript> orbital electrons are responsible for the B-H interaction. Further analysis reveals that there appears to be a linear correlation between the magnitude of B 2p <subscript> z </subscript> DOS at the Fermi level and Gibbs free energy in both three proposed nanostructures and five hypothetical B-Si nanostructures. Our work represents a significant step forward toward the design of metal-free HER catalysts.
Details
- Language :
- English
- ISSN :
- 1948-7185
- Volume :
- 14
- Issue :
- 49
- Database :
- MEDLINE
- Journal :
- The journal of physical chemistry letters
- Publication Type :
- Academic Journal
- Accession number :
- 38047885
- Full Text :
- https://doi.org/10.1021/acs.jpclett.3c03055